Skip to main content
. Author manuscript; available in PMC: 2018 Jun 1.
Published in final edited form as: Angew Chem Int Ed Engl. 2017 May 4;56(23):6622–6626. doi: 10.1002/anie.201701916

Table 1.

Variation in electronic charge on iron and O2 molecule for heme-O2 variants namely, Fe(II)-O2 and Fe(III)-O2− forms

Sample QFe (e) QO2 (e)
heme-b-Fe2+-O2 1.950 −0.051
heme-b-Fe3+-O2− 1.953 −0.152
MF-heme-Fe2+-O2 1.943 −0.044
MF-heme-Fe3+-O2− 1.946 −0.143
DF-heme-Fe2+-O2 1.934 −0.034
DF-heme-Fe3+-O2− 1.938 −0.135